NT_HILLS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NT_HILLS {integer} | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Specify the number the interval of time step to spawn the hills. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
This optional keyword expects an integer. Default value: 30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TEMPERATURE | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TEMPERATURE If a Lagrangian scheme is used the temperature for the collective variables is specified.
| This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00
K | TEMP_TOL |
| TEMP_TOL | If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.
| This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00
K | LANGEVIN |
| LANGEVIN {logical}
| If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| This keyword cites following reference: [VandenEijnden2006] WW |
| WW | Specifies the height of the gaussian to spawn. Default 0.1 .
| This optional keyword expects a real. Default unit: [hartree], default value: 1.0000000000000001E-01
hartree | DO_HILLS |
| DO_HILLS
| This keyword enables the spawning of the hills. Default .FALSE.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| LAGRANGE |
| LAGRANGE
| Specifies whether an extended-lagrangian should be used. Default .FALSE.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| STEP_START_VAL |
| step_start_val | The starting step value for metadynamics
| This optional keyword expects an integer. Default value: 0
| NHILLS_START_VAL |
| nhills_start_val | The starting value of previously spawned hills
| This optional keyword expects an integer. Default value: 0
| COLVAR_AVG_TEMPERATURE_RESTART |
| COLVAR_AVG_TEMPERATURE_RESTART 0.0
| COLVAR average temperature. Only for restarting purposes.
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
| |